4,6-dichloro-2-(propylsulfanyl)pyrimidin-5-amine

• ChemBase ID: 288181
• Molecular Formular: C7H9Cl2N3S
• Molecular Mass: 238.13746
• Monoisotopic Mass: 236.98942366
• SMILES: Nc1c(Cl)nc(SCCC)nc1Cl
• Canonical SMILES: CCCSc1nc(Cl)c(c(n1)Cl)N
• InChI: InChI=1S/C7H9Cl2N3S/c1-2-3-13-7-11-5(8)4(10)6(9)12-7/h2-3,10H2,1H3
• InChIKey: CJJLJBFJNXMANZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(propylsulfanyl)pyrimidin-5-amine
• IUPAC Traditional name: 4,6-dichloro-2-(propylsulfanyl)pyrimidin-5-amine
• Synonyms: 4,6-Dichloro-2-(propylthio)pyrimidin-5-amine; 4,6-dichloro-2-propylthiopyrimidine-5-amine

Database IDs

• CAS Number: 145783-15-9
• MDL Number: MFCD16875503
• PubChem SID: 180673712
• PubChem CID: 11436336

CALCULATED PROPERTIES

• Acid pKa: 19.193945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9518087
• LogD (pH = 7.4): 2.9518087
• Log P: 2.9518087
• Molar Refractivity: 61.1816 cm^3
• Polarizability: 22.250639 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%